Chem
J-GLOBAL ID：201207099038247290   Nikkaji number：J3.020.710F

Berninamycin A

ベルニナマイシンA
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C51H51N15O15S
Molecular formula furigana： C51-H51-N15-O15-S
Molecular weight： 1146.120
InChI： InChI=1S/C51H51N15O15S/c1-13-28-49-65-34(26(10)81-49)45(76)56-21(5)40(71)66-36(51(11,12)78)46(77)58-23(7)48-64-33(25(9)80-48)44(75)55-20(4)39(70)57-22(6)47-61-30(16-79-47)35-27(50-62-31(17-82-50)42(73)63-32(24(8)67)43(74)60-28)14-15-29(59-35)41(72)54-19(3)38(69)53-18(2)37(52)68/h13-17,24,32,36,67,78H,2-7H2,1,8-12H3,(H2,52,68)(H,53,69)(H,54,72)(H,55,75)(H,56,76)(H,57,70)(H,58,77)(H,60,74)(H,63,73)(H,66,71)
InChI key： CAFFHXXVDGAVPH-UHFFFAOYSA-N
SMILES： CC=C1NC(=O)C(NC(=O)c2csc(n2)c2ccc(nc2c2coc(n2)C(=C)NC(=O)C(=C)NC(=O)c2nc(oc2C)C(=C)NC(=O)C(NC(=O)C(=C)NC(=O)c2nc1oc2C)C(C)(C)O)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C(C)O
Systematic name  (3)：
  • 2-[[2-[[[2,5,12,15,18,25,28-ヘプタオキソ-4-(1-ヒドロキシエチル)-7-エチリデン-10,23-ジメチル-14,20,27,30-テトラキスメチレン-17-(1-ヒドロキシ-1-メチルエチル)-3,6,13,16,19,26,29,36,44,45,46,47-ドデカアザ-9,22,32-トリオキサ-42-チアヘキサシクロ[39.2.1.18,11.121,24.131,34.035,40]ヘプタテトラコンタン-1(43),8(47),10,21(46),23,31(45),33,35,37,39,41(44)-ウンデカエン-37-イル]カルボニル]アミノ]プロペノイル]アミノ]プロペンアミド
  • N-(1-カルバモイルエタ-1-エン-1-イル)-2-{[17-エチリデン-14-(1-ヒドロキシエチル)-27-(2-ヒドロキシプロパン-2-イル)-20,33-ジメチル-24,30,37,40-テトラメチリデン-12,15,22,25,28,35,38-ヘプタオキソ-19,32,42-トリオキサ-9-チア-3,13,16,23,26,29,36,39,44,45,46,47-ドデカアザヘキサシクロ[39.2.1.18,11.118,21.131,34.02,7]ヘプタテトラコンタ-1(43),2,4,6,8(47),10,18(46),20,31(45),33,41(44)-ウンデカエン-4-イル]ホルムアミド}プロパ-2-エンアミド
  • N-(1-carbamoyleth-1-en-1-yl)-2-{[17-ethylidene-14-(1-hydroxyethyl)-27-(2-hydroxypropan-2-yl)-20,33-dimethyl-24,30,37,40-tetramethylidene-12,15,22,25,28,35,38-heptaoxo-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecaazahexacyclo[39.2.1.18,11.118,21.131,34.02,7]heptatetraconta-1(43),2,4,6,8(47),10,18(46),20,31(45),33,41(44)-undecaen-4-yl]formamido}prop-2-enamide
Other name (3)：
  • 2-[[2-[[[2,5,12,15,18,25,28-Heptaoxo-4-(1-hydroxyethyl)-7-ethylidene-10,23-dimethyl-14,20,27,30-tetrakismethylene-17-(1-hydroxy-1-methylethyl)-3,6,13,16,19,26,29,36,44,45,46,47-dodecaaza-9,22,32-trioxa-42-thiahexacyclo[39.2.1.18,11.121,24.131,34.035,40]heptatetracontane-1(43),8(47),10,21(46),23,31(45),33,35,37,39,41(44)-undecaene-37-yl]carbonyl]amino]propenoyl]amino]propeneamide
  • ベルニナマイシンA
  • Berninamycin A
CAS registry number： 58798-97-3
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